[(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone

C20H16F5N3OS — CID 42641617

IUPAC[(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4cc(F)c(F)cc4s3)C2)c1
InChIInChI=1S/C20H16F5N3OS/c1-10-2-3-13(20(23,24)25)12(6-10)18(29)28-5-4-11(9-28)26-19-27-16-7-14(21)15(22)8-17(16)30-19/h2-3,6-8,11H,4-5,9H2,1H3,(H,26,27)/t11-/m1/s1
InChIKeyMOPHRCPWIKGABL-LLVKDONJSA-N
MW441.43 g/mol
LogP5.23
Rot. Bonds3

About [(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone

[(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (PubChem CID 42641617) has the molecular formula C20H16F5N3OS and a molecular weight of 441.43 g/mol. Its IUPAC name is [(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
PubChem CID42641617
Molecular FormulaC20H16F5N3OS
Molecular Weight441.43 g/mol
Exact Mass441.09
IUPAC Name[(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4cc(F)c(F)cc4s3)C2)c1
InChIInChI=1S/C20H16F5N3OS/c1-10-2-3-13(20(23,24)25)12(6-10)18(29)28-5-4-11(9-28)26-19-27-16-7-14(21)15(22)8-17(16)30-19/h2-3,6-8,11H,4-5,9H2,1H3,(H,26,27)/t11-/m1/s1
InChIKeyMOPHRCPWIKGABL-LLVKDONJSA-N
XLogP5.23
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone (CID 42641617) is [(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone is Cc1ccc(C(F)(F)F)c(C(=O)N2CC[C@@H](Nc3nc4cc(F)c(F)cc4s3)C2)c1.
What is the InChIKey of [(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
The InChIKey is MOPHRCPWIKGABL-LLVKDONJSA-N. The full InChI is InChI=1S/C20H16F5N3OS/c1-10-2-3-13(20(23,24)25)12(6-10)18(29)28-5-4-11(9-28)26-19-27-16-7-14(21)15(22)8-17(16)30-19/h2-3,6-8,11H,4-5,9H2,1H3,(H,26,27)/t11-/m1/s1.
What are the key properties of [(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone?
[(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone has a molecular weight of 441.43 g/mol, XLogP of 5.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(5,6-difluoro-1,3-benzothiazol-2-yl)amino]pyrrolidin-1-yl]-[5-methyl-2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 42641617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).